CID 476125

(2s,3s,4r,5r)-3-[[(2s)-2-amino-3-[[4-(morpholinomethyl)phenyl]methylsulfanyl]propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-carboxylic acid

Structural Information

Molecular Formula
C25H32N8O6S
SMILES
C1COCCN1CC2=CC=C(C=C2)CSC[C@H](C(=O)N[C@H]3[C@H]([C@@H](O[C@@H]3C(=O)O)N4C=NC5=C(N=CN=C54)N)O)N
InChI
InChI=1S/C25H32N8O6S/c26-16(11-40-10-15-3-1-14(2-4-15)9-32-5-7-38-8-6-32)23(35)31-17-19(34)24(39-20(17)25(36)37)33-13-30-18-21(27)28-12-29-22(18)33/h1-4,12-13,16-17,19-20,24,34H,5-11,26H2,(H,31,35)(H,36,37)(H2,27,28,29)/t16-,17+,19-,20+,24-/m1/s1
InChIKey
WUIYROFLTYUTSQ-PEYVPQPVSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-[[4-(morpholin-4-ylmethyl)phenyl]methylsulfanyl]propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

572.21655 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.22383 223.4
[M+Na]+ 595.20577 225.1
[M-H]- 571.20927 229.5
[M+NH4]+ 590.25037 219.8
[M+K]+ 611.17971 222.7
[M+H-H2O]+ 555.21381 214.7
[M+HCOO]- 617.21475 227.3
[M+CH3COO]- 631.23040 226.6
[M+Na-2H]- 593.19122 218.4
[M]+ 572.21600 223.1
[M]- 572.21710 223.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.